18-chloro-3-methyl-14-(3-naphthalen-1-yloxypropyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2,5,13,15(19),16-hexaene-13-carboxylic acid

C30H29ClN4O3 — CID 142591207

About 18-chloro-3-methyl-14-(3-naphthalen-1-yloxypropyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2,5,13,15(19),16-hexaene-13-carboxylic acid

18-chloro-3-methyl-14-(3-naphthalen-1-yloxypropyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2,5,13,15(19),16-hexaene-13-carboxylic acid (PubChem CID 142591207) has the molecular formula C30H29ClN4O3 and a molecular weight of 529.04 g/mol. Its IUPAC name is 18-chloro-3-methyl-14-(3-naphthalen-1-yloxypropyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2,5,13,15(19),16-hexaene-13-carboxylic acid.

Molecular Properties

• Compound Name: 18-chloro-3-methyl-14-(3-naphthalen-1-yloxypropyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2,5,13,15(19),16-hexaene-13-carboxylic acid
• PubChem CID: 142591207
• Molecular Formula: C30H29ClN4O3
• Molecular Weight: 529.04 g/mol
• Exact Mass: 528.19
• IUPAC Name: 18-chloro-3-methyl-14-(3-naphthalen-1-yloxypropyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2,5,13,15(19),16-hexaene-13-carboxylic acid
• SMILES: Cc1[nH]nc2c1-c1c(Cl)ccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)n(c13)CCCNC2
• InChI: InChI=1S/C30H29ClN4O3/c1-18-26-24(34-33-18)17-32-14-6-15-35-28-22(12-13-23(31)27(26)28)21(29(35)30(36)37)10-5-16-38-25-11-4-8-19-7-2-3-9-20(19)25/h2-4,7-9,11-13,32H,5-6,10,14-17H2,1H3,(H,33,34)(H,36,37)
• InChIKey: CEADNYANTUCLHO-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 92.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.04
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-chloro-3-methyl-14-(3-naphthalen-1-yloxypropyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2,5,13,15(19),16-hexaene-13-carboxylic acid?

The IUPAC name of 18-chloro-3-methyl-14-(3-naphthalen-1-yloxypropyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2,5,13,15(19),16-hexaene-13-carboxylic acid (CID 142591207) is 18-chloro-3-methyl-14-(3-naphthalen-1-yloxypropyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2,5,13,15(19),16-hexaene-13-carboxylic acid.

What is the SMILES notation for 18-chloro-3-methyl-14-(3-naphthalen-1-yloxypropyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2,5,13,15(19),16-hexaene-13-carboxylic acid?

The canonical SMILES for 18-chloro-3-methyl-14-(3-naphthalen-1-yloxypropyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2,5,13,15(19),16-hexaene-13-carboxylic acid is Cc1[nH]nc2c1-c1c(Cl)ccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)n(c13)CCCNC2.

What is the InChIKey of 18-chloro-3-methyl-14-(3-naphthalen-1-yloxypropyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2,5,13,15(19),16-hexaene-13-carboxylic acid?

The InChIKey is CEADNYANTUCLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O3/c1-18-26-24(34-33-18)17-32-14-6-15-35-28-22(12-13-23(31)27(26)28)21(29(35)30(36)37)10-5-16-38-25-11-4-8-19-7-2-3-9-20(19)25/h2-4,7-9,11-13,32H,5-6,10,14-17H2,1H3,(H,33,34)(H,36,37).

What are the key properties of 18-chloro-3-methyl-14-(3-naphthalen-1-yloxypropyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2,5,13,15(19),16-hexaene-13-carboxylic acid?

18-chloro-3-methyl-14-(3-naphthalen-1-yloxypropyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2,5,13,15(19),16-hexaene-13-carboxylic acid has a molecular weight of 529.04 g/mol, XLogP of 6.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18-chloro-3-methyl-14-(3-naphthalen-1-yloxypropyl)-4,5,8,12-tetrazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2,5,13,15(19),16-hexaene-13-carboxylic acid is sourced from PubChem (CID 142591207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).